{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amine

• ChemBase编号: 498685
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(c2c(n[nH]1)CCC2)CN(Cc1oc(Sc2ncccn2)cc1)C
• Canonical SMILES: CN(Cc1[nH]nc2c1CCC2)Cc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C17H19N5OS/c1-22(11-15-13-4-2-5-14(13)20-21-15)10-12-6-7-16(23-12)24-17-18-8-3-9-19-17/h3,6-9H,2,4-5,10-11H2,1H3,(H,20,21)
• InChIKey: KTWFTGKEJONQTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amine
• IUPAC传统名: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl){[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amine
• 别名: N-methyl-1-[5-(pyrimidin-2-ylthio)-2-furyl]-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.671335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5224011
• LogD (pH = 7.4): 2.7417276
• Log P: 2.8384652
• 摩尔折射率: 96.1742 cm^3
• 极化性: 36.164845 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.47
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6